Materials id 16557 / SrAlF5 / P2_1/c (14)

Phonon band structure

../../_images/mp-16557-band.png

Phonon DOS

../../_images/mp-16557-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16557-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     8.9398987200000004,     0.0000000000000000,    -0.0104700300000000 ] # a
- [     0.0000000000000000,     7.4402813500000002,     0.0000000000000000 ] # b
- [    -8.1473597499999997,     0.0000000000000000,    10.6590161299999995 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.8499441700000000,  0.0626289400000000,  0.1687127800000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.1500558300000000,  0.5626289400000000,  0.3312872200000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.1500558300000000,  0.9373710600000000,  0.8312872200000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.8499441700000000,  0.4373710600000000,  0.6687127800000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.6327914600000000,  0.5110782500000000,  0.7259735400000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.3672085400000000,  0.0110782500000000,  0.7740264600000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.3672085400000000,  0.4889217500000000,  0.2740264600000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.6327914600000000,  0.9889217500000000,  0.2259735400000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.7711094600000000,  0.5521743500000000,  0.9584935400000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.2288905400000000,  0.0521743500000000,  0.5415064600000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.2288905400000000,  0.4478256500000000,  0.0415064600000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.7711094600000000,  0.9478256500000000,  0.4584935400000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.2217708900000000,  0.6084904200000000,  0.8496893400000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.7782291099999999,  0.1084904200000000,  0.6503106600000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.7782291099999999,  0.3915095800000000,  0.1503106600000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.2217708900000000,  0.8915095800000000,  0.3496893400000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.4565675600000000,  0.8113840700000000,  0.2851577400000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.5434324400000000,  0.3113840700000000,  0.2148422600000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.5434324400000000,  0.1886159300000000,  0.7148422600000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.4565675600000000,  0.6886159300000000,  0.7851577400000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.1154484300000000,  0.7339611500000000,  0.1496534500000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.8845515700000000,  0.2339611500000000,  0.3503465500000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.8845515700000000,  0.2660388500000000,  0.8503465500000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.1154484300000000,  0.7660388500000000,  0.6496534500000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.6002661800000000,  0.6636729200000000,  0.1957201600000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.3997338200000000,  0.1636729200000000,  0.3042798400000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.3997338200000000,  0.3363270800000000,  0.8042798400000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.6002661800000000,  0.8363270800000000,  0.6957201600000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.7581723500000001,  0.6087728500000000,  0.4393097000000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.2418276500000000,  0.1087728500000000,  0.0606903000000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.2418276500000000,  0.3912271500000000,  0.5606903000000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.7581723500000001,  0.8912271500000000,  0.9393097000000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.9255070700000000,  0.7823411800000000,  0.3632997600000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.0744929300000000,  0.2823411800000000,  0.1367002400000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.0744929300000000,  0.2176588200000000,  0.6367002400000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.9255070700000000,  0.7176588200000000,  0.8632997600000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.5102922700000000,  0.3175859700000000,  0.5232153100000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.4897077300000000,  0.8175859700000000,  0.9767846900000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.4897077300000000,  0.6824140300000000,  0.4767846900000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.5102922700000000,  0.1824140300000000,  0.0232153100000000 ]
  mass: 18.998403
- symbol: Al # 41
  coordinates: [  0.7034398500000000,  0.7069564100000000,  0.8358268000000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.2965601500000000,  0.2069564100000000,  0.6641732000000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.2965601500000000,  0.2930435900000000,  0.1641732000000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.7034398500000000,  0.7930435900000000,  0.3358268000000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.3035778900000000,  0.8019348800000000,  0.8127418700000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.6964221100000000,  0.3019348800000000,  0.6872581300000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.6964221100000000,  0.1980651200000000,  0.1872581300000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.3035778900000000,  0.6980651200000000,  0.3127418700000000 ]
  mass: 26.981539
- symbol: Sr # 49
  coordinates: [  0.8231742399999999,  0.7798682500000000,  0.6398237300000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.1768257600000000,  0.2798682500000000,  0.8601762700000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.1768257600000000,  0.2201317500000000,  0.3601762700000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.8231742399999999,  0.7201317500000000,  0.1398237300000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.2626987100000000,  0.7219713600000000,  0.5386406500000001 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.7373012900000000,  0.2219713600000000,  0.9613593499999999 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.7373012900000000,  0.2780286400000000,  0.4613593500000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.2626987100000000,  0.7780286400000000,  0.0386406500000000 ]
  mass: 87.620000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license